A1B22
Summary
| Name: | 1-(3-hydroxyazetidin-1-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Formula: | C12 H15 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 237.318 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-(3-hydroxyazetidin-1-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 2-(2-methylsulfanylphenyl)-1-(3-oxidanylazetidin-1-yl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CN(C1)C(=O)Cc1ccccc1SC |
| InChI | InChI | 1.06 | InChI=1S/C12H15NO2S/c1-16-11-5-3-2-4-9(11)6-12(15)13-7-10(14)8-13/h2-5,10,14H,6-8H2,1H3 |
| InChIKey | InChI | 1.06 | YMOIRNXOTTYMES-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CC(O)C2 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CC(O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CC(C2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CC(C2)O |
